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All results from a given calculation for CH3SO2NH2 (methanesulfonamide)

using model chemistry: QCISD/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at QCISD/6-311G**
 hartrees
Energy at 0K-643.383793
Energy at 298.15K-643.391682
HF Energy-642.476075
Nuclear repulsion energy278.277543
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at QCISD/6-311G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 3568 3405 36.25      
2 A' 3198 3052 0.64      
3 A' 3095 2953 0.61      
4 A' 1623 1549 42.52      
5 A' 1477 1409 5.99      
6 A' 1402 1338 13.61      
7 A' 1158 1105 196.11      
8 A' 1017 970 26.81      
9 A' 917 875 115.79      
10 A' 757 722 13.10      
11 A' 719 686 226.58      
12 A' 510 486 54.29      
13 A' 483 461 18.22      
14 A' 305 291 5.12      
15 A" 3671 3502 43.55      
16 A" 3208 3061 0.93      
17 A" 1473 1406 1.63      
18 A" 1384 1321 246.11      
19 A" 1119 1068 2.51      
20 A" 998 952 0.70      
21 A" 409 390 0.12      
22 A" 336 321 2.33      
23 A" 238 227 1.25      
24 A" 170 162 41.82      

Unscaled Zero Point Vibrational Energy (zpe) 16617.7 cm-1
Scaled (by 0.9541) Zero Point Vibrational Energy (zpe) 15855.0 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at QCISD/6-311G**
ABC
0.15750 0.14616 0.14364

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.668 -0.057 0.000
S2 0.109 -0.136 0.000
N3 0.529 1.486 0.000
O4 0.529 -0.696 1.269
O5 0.529 -0.696 -1.269
H6 -2.031 -1.087 0.000
H7 -1.994 0.466 0.900
H8 -1.994 0.466 -0.900
H9 1.061 1.702 0.835
H10 1.061 1.702 -0.835

Atom - Atom Distances (Å)
  C1 S2 N3 O4 O5 H6 H7 H8 H9 H10
C11.77932.68452.61632.61631.09201.09061.09063.35233.3523
S21.77931.67551.44881.44882.34182.36582.36582.23192.2319
N32.68451.67552.52422.52423.62912.86652.86651.01351.0135
O42.61631.44882.52422.53742.88332.80193.52402.49443.2342
O52.61631.44882.52422.53742.88333.52402.80193.23422.4944
H61.09202.34183.62912.88332.88331.79481.79484.24654.2465
H71.09062.36582.86652.80193.52401.79481.80023.29633.7246
H81.09062.36582.86653.52402.80191.79481.80023.72463.2963
H93.35232.23191.01352.49443.23424.24653.29633.72461.6703
H103.35232.23191.01353.23422.49444.24653.72463.29631.6703

picture of methanesulfonamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 S2 N3 101.939 C1 S2 O4 107.846
C1 S2 O5 107.846 S2 C1 H6 106.838
S2 C1 H7 108.663 S2 C1 H8 108.663
S2 N3 H9 109.736 S2 N3 H10 109.736
N3 S2 O4 107.564 N3 S2 O5 107.564
O4 S2 O5 122.247 H6 C1 H7 110.642
H6 C1 H8 110.642 H7 C1 H8 111.249
H9 N3 H10 110.978
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability